CID 480624

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-((2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) {6-[(3,5-difluorophenyl)carbonylamino]-2,2-dimethylhexyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C39H47F2N3O10S
SMILES
CC(C)(CCCCNC(=O)C1=CC(=CC(=C1)F)F)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C39H47F2N3O10S/c1-39(2,13-6-7-14-42-36(46)26-17-27(40)19-28(41)18-26)23-44(55(48,49)29-10-11-33-34(20-29)53-24-52-33)21-32(45)31(16-25-8-4-3-5-9-25)43-38(47)54-35-22-51-37-30(35)12-15-50-37/h3-5,8-11,17-20,30-32,35,37,45H,6-7,12-16,21-24H2,1-2H3,(H,42,46)(H,43,47)/t30-,31-,32+,35-,37+/m0/s1
InChIKey
CRZWFONKRNPIQY-HFVUSPETSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[(3,5-difluorobenzoyl)amino]-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.29504 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.30232 281.8
[M+Na]+ 810.28426 286.8
[M-H]- 786.28776 286.7
[M+NH4]+ 805.32886 286.7
[M+K]+ 826.25820 292.3
[M+H-H2O]+ 770.29230 269.7
[M+HCOO]- 832.29324 287.2
[M+CH3COO]- 846.30889 294.3
[M+Na-2H]- 808.26971 299.7
[M]+ 787.29449 312.2
[M]- 787.29559 312.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.